3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide

C18H18N2O2S — CID 17394149

IUPAC3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCCc3ccccc3)cc2N1
InChIInChI=1S/C18H18N2O2S/c21-17-12-23-16-9-8-14(11-15(16)20-17)18(22)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,22)(H,20,21)
InChIKeyBYQHJRQFMRFTGT-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.09
Rot. Bonds5

About 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide

3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 17394149) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID17394149
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESO=C1CSc2ccc(C(=O)NCCCc3ccccc3)cc2N1
InChIInChI=1S/C18H18N2O2S/c21-17-12-23-16-9-8-14(11-15(16)20-17)18(22)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,22)(H,20,21)
InChIKeyBYQHJRQFMRFTGT-UHFFFAOYSA-N
XLogP3.09
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41306034
N-[2-(4-fluorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2712714
N-[2-(2-chlorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5142730
3-oxo-N-(2-pyridin-3-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 36866253
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3237736
N-[2-(2-methoxyphenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 26778059
3-oxo-N-phenyl-4H-1,4-benzothiazine-6-carboxamide
CID 24643274
N-[2-(ethylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 119504574
1-[[(3-oxo-4H-1,4-benzothiazine-6-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449165
N-(3-morpholin-4-ium-4-ylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4117622
N-[2-(2,4-dichlorophenyl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4857980
3-methyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]benzamide
CID 110790803

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide (CID 17394149) is 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide is O=C1CSc2ccc(C(=O)NCCCc3ccccc3)cc2N1.
What is the InChIKey of 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is BYQHJRQFMRFTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17-12-23-16-9-8-14(11-15(16)20-17)18(22)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,22)(H,20,21).
What are the key properties of 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide?
3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(3-phenylpropyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 17394149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).